UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 13(2)-carboxypyropheophorbide a 13(2)-carboxypyropheophorbide a

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.24 15.82 -123.38 4 9 -1 159 577.661 6 ↓
Lo Low (pH 4.5-6) 7.24 13.84 -58.85 5 9 0 156 578.669 6 ↓

Analogs

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Popular Name: 3-Vinylbacteriochlorophyllide a; C18152 3-Vinylbacteriochlorophyllide a;…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.50 16.35 -64.31 2 9 -1 141 593.704 7 ↓
Lo Low (pH 4.5-6) 5.50 14.36 -23.59 3 9 0 138 594.712 7 ↓

Analogs

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Popular Name: 3-Hydroxyethylbacteriochlorophyllide a; C18153 3-Hydroxyethylbacteriochlorophyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 13.45 -65.14 3 10 -1 161 611.719 7 ↓
Lo Low (pH 4.5-6) 4.39 11.47 -25.24 4 10 0 158 612.727 7 ↓

Analogs

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Popular Name: 3-Hydroxyethylchlorophyllide a; C18154 3-Hydroxyethylchlorophyllide a; …

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.83 14.21 -61.33 4 10 0 162 610.711 7 ↓
Lo Low (pH 4.5-6) 4.83 12.24 -34.28 5 10 1 160 611.719 7 ↓

Analogs

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Popular Name: Bacteriochlorophyllide a; C18155 Bacteriochlorophyllide a; C18155

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.72 15.7 -62.44 2 10 -1 158 609.703 7 ↓
Lo Low (pH 4.5-6) 4.72 13.74 -24.5 3 10 0 155 610.711 7 ↓

Analogs

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Popular Name: Bacteriochlorophyllide b; C18156 Bacteriochlorophyllide b; C18156

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.48 15.89 -63.82 2 10 -1 158 607.687 6 ↓
Lo Low (pH 4.5-6) 4.48 13.92 -25.81 3 10 0 155 608.695 6 ↓

Analogs

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Popular Name: Visudyne Visudyne

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.69 20.74 -90.06 4 12 1 179 719.815 12 ↓
Ref Reference (pH 7) 7.69 20.15 -57.73 3 12 0 178 718.807 12 ↓

Analogs

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Popular Name: 3-[(17S,18R)-18-(2-carboxyethyl)-17,18-dihydroxy-3,8,13,17-tetramethyl-7,12-divinyl-22,23-dihydropor 3-[(17S,18R)-18-(2-carboxyethyl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.83 12.68 -112.79 5 10 -1 179 595.676 8 ↓

Analogs

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Popular Name: chlorophyll c2 chlorophyll c2

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 6.11 17.57 -98.54 4 9 1 143 587.656 6 ↓

Analogs

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Popular Name: 10,15,20-triphenyl-23,24-dihydroporphyrin-5-amine 10,15,20-triphenyl-23,24-dihydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 9.04 18.17 -174.47 7 5 3 87 556.693 3 ↓
Hi High (pH 8-9.5) 9.04 18.39 -70.08 6 5 2 86 555.685 3 ↓

Analogs

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Popular Name: N-(6-aminohexyl)-3-(ethyl-tetramethyl-oxo-vinyl-BLAHyl)propanamide N-(6-aminohexyl)-3-(ethyl-tetram…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 7.14 15.5 -79.65 7 8 2 132 634.869 11 ↓

Analogs

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Popular Name: N-(2-aminoethyl)-3-(ethyl-tetramethyl-oxo-vinyl-BLAHyl)propanamide N-(2-aminoethyl)-3-(ethyl-tetram…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPOA-1-E Translocator Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 5600 0.17 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TSPOA_HUMAN P30536 Translocator Protein, Human 5600 0.17 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.59 12.37 -84.79 7 8 2 132 578.761 7 ↓
Hi High (pH 8-9.5) 5.59 11.99 -33.3 6 8 1 131 577.753 7 ↓

Parameters Provided:

ring.id = 169853
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 169853 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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